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PUBCHEM-ZINC05117619

 MMsINC code: MMs03205188
Type: Ionized
Formula: C10H17N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1CCCC1
InChI:   InChI=1/C10H16N4O3/c15-9(7-12-4-1-2-5-12)8-13-6-3-11-10(13)14(16)17/h3,6,9,15H,1-2,4-5,7-8H2/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.49842  SlogP: -0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10671  Sterimol/B1: 2.52529  Sterimol/B2: 3.25159  Sterimol/B3: 4.19416
  Sterimol/B4: 5.47976  Sterimol/L: 13.9515 
 
 Surface and Volume Properties
  Accessible surface: 447.787  Positive charged surface: 319.399  Negative charged surface: 128.388  Volume: 226.5
  Hydrophobic surface: 283.19  Hydrophilic surface: 164.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03205187
PUBCHEM-ZINC05117619